10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide

C38H44BrN2OP — CID 172781383

IUPAC10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide
SMILESCC1=NN(c2ccccc2)C(=O)C1CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C38H44N2OP.BrH/c1-32-37(38(41)40(39-32)33-22-12-8-13-23-33)30-20-6-4-2-3-5-7-21-31-42(34-24-14-9-15-25-34,35-26-16-10-17-27-35)36-28-18-11-19-29-36;/h8-19,22-29,37H,2-7,20-21,30-31H2,1H3;1H/q+1;/p-1
InChIKeyOHPKGOGAUMTUCY-UHFFFAOYSA-M
MW655.66 g/mol
LogP5.53
Rot. Bonds15

About 10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide

10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide (PubChem CID 172781383) has the molecular formula C38H44BrN2OP and a molecular weight of 655.66 g/mol. Its IUPAC name is 10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide
PubChem CID172781383
Molecular FormulaC38H44BrN2OP
Molecular Weight655.66 g/mol
Exact Mass654.24
IUPAC Name10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide
SMILESCC1=NN(c2ccccc2)C(=O)C1CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C38H44N2OP.BrH/c1-32-37(38(41)40(39-32)33-22-12-8-13-23-33)30-20-6-4-2-3-5-7-21-31-42(34-24-14-9-15-25-34,35-26-16-10-17-27-35)36-28-18-11-19-29-36;/h8-19,22-29,37H,2-7,20-21,30-31H2,1H3;1H/q+1;/p-1
InChIKeyOHPKGOGAUMTUCY-UHFFFAOYSA-M
XLogP5.53
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.66
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide?
The IUPAC name of 10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide (CID 172781383) is 10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide.
What is the SMILES notation for 10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide?
The canonical SMILES for 10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide is CC1=NN(c2ccccc2)C(=O)C1CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide?
The InChIKey is OHPKGOGAUMTUCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H44N2OP.BrH/c1-32-37(38(41)40(39-32)33-22-12-8-13-23-33)30-20-6-4-2-3-5-7-21-31-42(34-24-14-9-15-25-34,35-26-16-10-17-27-35)36-28-18-11-19-29-36;/h8-19,22-29,37H,2-7,20-21,30-31H2,1H3;1H/q+1;/p-1.
What are the key properties of 10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide?
10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide has a molecular weight of 655.66 g/mol, XLogP of 5.53, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide is sourced from PubChem (CID 172781383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).